
 CHEMBL197429

 63 66  0  0  0  0  0  0  0  0999 V2000
    5.7131   -4.0536   -6.2338 C   0  0  0  0  0
    7.1849   -3.7667   -5.9631 C   0  0  0  0  0
    7.2694   -3.5264   -4.4669 C   0  0  0  0  0
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    5.7219   -3.1947   -2.6529 C   0  0  0  0  0
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    4.2353   -2.8528   -0.6156 C   0  0  0  0  0
    5.1802   -2.0326    0.1541 N   0  0  0  0  0
    6.4338   -2.6790    0.5593 C   0  0  0  0  0
    6.3578   -3.4248    1.8698 C   0  0  0  0  0
    6.1797   -2.7390    3.0738 C   0  0  0  0  0
    6.2632   -3.4135    4.2964 C   0  0  0  0  0
    6.5198   -4.7940    4.3593 C   0  0  0  0  0
    6.6493   -5.4793    3.1394 C   0  0  0  0  0
    6.5748   -4.8071    1.9138 C   0  0  0  0  0
    6.6905   -5.4823    5.6585 C   0  0  0  0  0
    5.9051   -5.1449    6.7754 C   0  0  0  0  0
    6.0952   -5.7607    8.0161 C   0  0  0  0  0
    7.0705   -6.7431    8.1650 C   0  0  0  0  0
    7.8571   -7.1097    7.0721 C   0  0  0  0  0
    7.6702   -6.4787    5.8340 C   0  0  0  0  0
    8.8562   -8.1285    7.2148 C   0  0  0  0  0
    9.6590   -8.9581    7.3273 N   0  0  0  0  0
    5.0584   -0.6716    0.4400 C   0  0  0  0  0
    5.9588   -0.0690    1.0214 O   0  0  0  0  0
    3.8765   -0.0792    0.0514 N   0  0  0  0  0
    3.5049    1.2754    0.2295 C   0  0  0  0  0
    4.3853    2.2825    0.6431 C   0  0  0  0  0
    3.9295    3.5919    0.8241 C   0  0  0  0  0
    2.5947    3.9028    0.5878 C   0  0  0  0  0
    1.7106    2.9203    0.1585 C   0  0  0  0  0
    2.1664    1.6114   -0.0268 C   0  0  0  0  0
    2.1359    5.1503    0.7667 F   0  0  0  0  0
    5.0319    4.8110    1.3411 Cl  0  0  0  0  0
    5.3059   -3.2836   -6.8996 H   0  0  0  0  0
    5.5724   -5.0252   -6.7179 H   0  0  0  0  0
    7.5038   -2.8781   -6.5196 H   0  0  0  0  0
    7.8240   -4.6020   -6.2681 H   0  0  0  0  0
    7.5575   -4.4588   -3.9625 H   0  0  0  0  0
    8.0103   -2.7590   -4.2203 H   0  0  0  0  0
    4.9943   -5.0097   -4.4376 H   0  0  0  0  0
    4.0145   -3.6149   -4.9541 H   0  0  0  0  0
    6.5019   -2.5680   -2.2068 H   0  0  0  0  0
    5.8802   -4.2226   -2.3008 H   0  0  0  0  0
    3.5562   -3.2500   -2.6120 H   0  0  0  0  0
    4.2386   -1.6340   -2.4197 H   0  0  0  0  0
    4.3716   -3.9044   -0.3359 H   0  0  0  0  0
    3.2137   -2.5992   -0.3150 H   0  0  0  0  0
    7.2470   -1.9463    0.6252 H   0  0  0  0  0
    6.7411   -3.3752   -0.2258 H   0  0  0  0  0
    6.0222   -1.6618    3.0743 H   0  0  0  0  0
    6.1686   -2.8256    5.2071 H   0  0  0  0  0
    6.8314   -6.5519    3.1257 H   0  0  0  0  0
    6.7249   -5.3723    0.9964 H   0  0  0  0  0
    5.1256   -4.3896    6.6897 H   0  0  0  0  0
    5.4801   -5.4694    8.8643 H   0  0  0  0  0
    7.2120   -7.2167    9.1345 H   0  0  0  0  0
    8.3155   -6.7570    5.0013 H   0  0  0  0  0
    3.1507   -0.6854   -0.2875 H   0  0  0  0  0
    5.4357    2.0797    0.8245 H   0  0  0  0  0
    0.6721    3.1792   -0.0235 H   0  0  0  0  0
    1.4552    0.8577   -0.3561 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 25  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 21 23  1  0  0  0
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 23 24  3  0  0  0
 25 27  1  0  0  0
 25 26  2  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 30 31  2  0  0  0
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 31 32  1  0  0  0
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 32 33  2  0  0  0
 32 62  1  0  0  0
 33 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL197429

>  <PubChem CID>
44405421

>  <Formula>
C28H28ClFN4O

>  <Molecular Weight>
491.007000

>  <IUPAC Name>
3-(3-chloro-4-fluorophenyl)-1-[[4-(3-cyanophenyl)phenyl]methyl]-1-(3-pyrrolidin-1-ylpropyl)urea

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(C1)CCCN(CC2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <Isomeric SMILES>
C1CCN(C1)CCCN(CC2=CC=C(C=C2)C3=CC=CC(=C3)C#N)C(=O)NC4=CC(=C(C=C4)F)Cl

>  <InChI Std. ID>
InChI=1S/C28H28ClFN4O/c29-26-18-25(11-12-27(26)30)32-28(35)34(16-4-15-33-13-1-2-14-33)20-21-7-9-23(10-8-21)24-6-3-5-22(17-24)19-31/h3,5-12,17-18H,1-2,4,13-16,20H2,(H,32,35)

>  <InChI Key>
BPFHLARZSZGTAE-UHFFFAOYSA-N

